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{
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"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
"energy_per_atom": -5.126091504313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.50533344,
"band_gap": 3.1254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0832909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
"id": "mp-1176223",
"created_at": "2022-09-04T14:40:12.800193Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.956443 0.000000 0.000000\n-0.121852 5.099650 0.000000\n-1.111726 -1.248755 19.177730\nLi Mn Co O\n9 2 5 16\ndirect\n0.007299 0.618449 0.870956 Li\n0.508765 0.730088 0.748852 Li\n0.990484 0.876351 0.624591 Li\n0.495031 0.002730 0.500808 Li\n0.000370 0.126908 0.376587 Li\n0.502848 0.248917 0.250070 Li\n0.998811 0.374152 0.125415 Li\n0.497053 0.508631 0.001703 Li\n0.986411 0.266214 0.750821 Li\n0.006946 0.996981 0.000375 Mn\n0.507127 0.131017 0.870234 Mn\n0.490620 0.372626 0.628951 Co\n0.002106 0.491227 0.500834 Co\n0.514634 0.615947 0.376291 Co\n0.002576 0.756901 0.250754 Co\n0.486790 0.878505 0.126227 Co\n0.539920 0.835058 0.937493 O\n0.983149 0.962037 0.818923 O\n0.498718 0.097539 0.677291 O\n0.019608 0.213278 0.562558 O\n0.534860 0.320178 0.440607 O\n0.016563 0.453748 0.315686 O\n0.497026 0.594631 0.188977 O\n0.026070 0.702071 0.064017 O\n0.494335 0.417470 0.817586 O\n0.963664 0.557940 0.681594 O\n0.466586 0.650110 0.562897 O\n0.999750 0.780448 0.437993 O\n0.502251 0.919526 0.309602 O\n0.955504 0.051676 0.184913 O\n0.473258 0.166812 0.063954 O\n0.030873 0.281840 0.932436 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152228011995484,
"density_atomic": 0.1106733096403585,
"volume": 289.13927038042397,
"volume_molar": 5.441366829608162,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04299165,
"energy_per_atom": -6.5013434890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.52499165,
"band_gap": 0.2452,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 1
},
{
"id": "mp-552567",
"created_at": "2022-09-04T14:40:15.393159Z",
"structure_string": "Ba4 Ni2 Mo2 O12\n1.0\n5.011927 -0.000012 2.893639\n1.670633 4.725287 2.893638\n-1.670635 -4.725321 8.680906\nBa Ni Mo O\n4 2 2 12\ndirect\n0.750000 0.125000 0.375000 Ba\n0.750000 0.625000 0.875000 Ba\n0.249999 0.374999 0.125000 Ba\n0.249999 0.874999 0.625000 Ba\n0.000008 0.000000 0.000000 Ni\n0.000009 0.500000 0.500000 Ni\n0.500000 0.749999 0.249999 Mo\n0.500000 0.249999 0.750001 Mo\n0.260505 0.630253 0.369747 O\n0.260506 0.130254 0.869746 O\n0.739490 0.630254 0.369747 O\n0.739489 0.130255 0.869746 O\n0.739491 0.390762 0.130254 O\n0.739492 0.890760 0.630253 O\n0.739491 0.869745 0.130254 O\n0.739492 0.369746 0.630253 O\n0.260508 0.869744 0.130254 O\n0.260507 0.369745 0.630253 O\n0.260506 0.109240 0.369747 O\n0.260507 0.609238 0.869746 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-Ni-O",
"density": 6.364075894031199,
"density_atomic": 0.07296124657646619,
"volume": 274.11812350326596,
"volume_molar": 8.25388962301866,
"formula_full": "Ba4 Ni2 Mo2 O12",
"formula_reduced": "Ba2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -149.288048,
"energy_per_atom": -7.4644024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.558048,
"band_gap": 2.3514,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.837000Z",
"spacegroup": 225
}
]
}